CID 74951518

Details

• Internal ID: d83c9098-f3d8-4415-9c9f-5bb77e6e2e8c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[2-[[6-amino-1-oxo-1-[[3,6,9,12-tetrakis(4-aminobutyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]amino]hexan-2-yl]amino]-2-oxoethyl]-3-hydroxy-13-methyltetradecanamide
• SMILES (Canonical): CC(C)CCCCCCCCCC(CC(=O)NCC(=O)NC(CCCCN)C(=O)NC1CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CCCCN)CCCCN)CCCCN)O
• SMILES (Isomeric): CC(C)CCCCCCCCCC(CC(=O)NCC(=O)NC(CCCCN)C(=O)NC1CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CCCCN)CCCCN)CCCCN)O
• InChI: InChI=1S/C53H103N13O9/c1-38(2)22-8-6-4-3-5-7-9-23-39(67)36-46(68)60-37-47(69)61-41(25-11-17-31-55)49(71)63-45-29-15-21-35-59-48(70)40(24-10-16-30-54)62-50(72)42(26-12-18-32-56)64-51(73)43(27-13-19-33-57)65-52(74)44(66-53(45)75)28-14-20-34-58/h38-45,67H,3-37,54-58H2,1-2H3,(H,59,70)(H,60,68)(H,61,69)(H,62,72)(H,63,71)(H,64,73)(H,65,74)(H,66,75)
• InChI Key: VCTKHYFQPAGIHS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₁₀₃N₁₃O₉
• Molecular Weight: 1066.50 g/mol
• Exact Mass: 1065.80017191 g/mol
• Topological Polar Surface Area (TPSA): 383.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 14
• H-Bond Donor: 14
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5055	50.55%
Caco-2	-	0.8576	85.76%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5201	52.01%
OATP2B1 inhibitior	-	0.5710	57.10%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9153	91.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9537	95.37%
BSEP inhibitior	+	0.8915	89.15%
P-glycoprotein inhibitior	+	0.7406	74.06%
P-glycoprotein substrate	+	0.8572	85.72%
CYP3A4 substrate	+	0.6645	66.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7691	76.91%
CYP3A4 inhibition	-	0.9695	96.95%
CYP2C9 inhibition	-	0.9549	95.49%
CYP2C19 inhibition	-	0.9286	92.86%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.9497	94.97%
CYP2C8 inhibition	-	0.6471	64.71%
CYP inhibitory promiscuity	-	0.9960	99.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6466	64.66%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.8951	89.51%
Skin irritation	-	0.7654	76.54%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	-	0.6878	68.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4129	41.29%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8843	88.43%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5970	59.70%
Acute Oral Toxicity (c)	III	0.7582	75.82%
Estrogen receptor binding	+	0.7429	74.29%
Androgen receptor binding	+	0.6583	65.83%
Thyroid receptor binding	-	0.4879	48.79%
Glucocorticoid receptor binding	-	0.4645	46.45%
Aromatase binding	+	0.6597	65.97%
PPAR gamma	+	0.6779	67.79%
Honey bee toxicity	-	0.8521	85.21%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5163	51.63%
Fish aquatic toxicity	-	0.7703	77.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.00%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.72%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.71%	97.23%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.34%	98.05%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	94.50%	96.11%
CHEMBL236	P41143	Delta opioid receptor	94.20%	99.35%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.84%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.77%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.29%	90.08%
CHEMBL4581	P52732	Kinesin-like protein 1	92.91%	93.18%
CHEMBL1075317	P61964	WD repeat-containing protein 5	92.41%	96.33%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.91%	98.24%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91.78%	88.42%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.48%	92.88%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.01%	93.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.95%	95.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	90.94%	96.67%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.92%	94.66%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.58%	85.14%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.64%	97.29%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	89.40%	89.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.92%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.34%	95.93%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	88.11%	82.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.55%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.38%	89.50%
CHEMBL259	P32245	Melanocortin receptor 4	87.33%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.31%	82.69%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	87.25%	94.55%
CHEMBL2514	O95665	Neurotensin receptor 2	87.23%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.23%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.07%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.46%	100.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	84.77%	95.71%
CHEMBL1255126	O15151	Protein Mdm4	84.36%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	84.32%	90.17%
CHEMBL325	Q13547	Histone deacetylase 1	84.27%	95.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.83%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.57%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.22%	96.90%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	82.18%	93.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.08%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.95%	97.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.87%	95.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.57%	94.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.44%	91.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.35%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.23%	93.03%
CHEMBL237	P41145	Kappa opioid receptor	81.16%	98.10%
CHEMBL3384	Q16512	Protein kinase N1	80.66%	80.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.21%	95.00%

Plants that contains it

• Duguetia staudtii

Cross-Links

• PubChem: 74951518
• LOTUS: LTS0001841
• wikiData: Q105027062